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RESEARCH PAPER · Science · 2021

Unraveling CO adsorption on model single-atom catalysts

Jan Hulva, Matthias Meier, Roland Bliem, Zdeněk Jakub, Florian Kraushofer, Michael Schmid, Ulrike Diebold, Cesare Franchini, Gareth S. Parkinson

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Unraveling CO adsorption on model single-atom catalystsOriginalThe frequency of familial Mediterranean fever in an emergency unit.8Benchmarking atomically defined AFM tips for chemical-selective imaging19Theoretical study on the adsorption and electronic properties of toxic gas molecules on single-atom Pt-doped B/N-coordinated graphene2Toward Rational Design of Single-Atom Catalysts78Engineering Ag–N x Single-Atom Sites on Porous Concave N-Doped Carbon for Boosting CO 2 Electroreduction70Manipulation of CO adsorption over Me1/CeO2 by heterocation doping: Key roles of single-atom adsorption energy6Guiding the design of oxidation-resistant Fe-based single atom alloy catalysts with insights from configurational space4DFT study of the fouling deposition process in the steam generator by simulating the adsorption of Fe2+ on Fe3O4 (0 0 1)13Electrochemical Attenuated Total Reflection Surface-Enhanced Infrared Absorption Spectroscopy Insights into CO Adsorption and Oxidation on Iridium Surface15Thermally stable single atom catalysts: From concept to in situ study7Subgroup Discovery Points to the Prominent Role of Charge Transfer in Breaking Nitrogen Scaling Relations at Single-Atom Catalysts on VS257First-principles design of a single-atom–alloy propane dehydrogenation catalyst380Unraveling the role of oxygen vacancy in the electrooxidation of 5-hydroxymethyfurfural on Co3O41Construction of a Single‐Atom Nanozyme for Enhanced Chemodynamic Therapy and Chemotherapy42Cluster Catalysis with Lattice Oxygen: Tracing Oxygen Transport from a Magnetite (001) Support onto Small Pt Clusters38Atomically resolved single-molecule triplet quenching58Ethane dehydrogenation over the single-atom alloy catalysts: Screening out the excellent catalyst with the dual descriptors23Size and Shape Dependence of the Electronic Structure of Gold Nanoclusters on TiO29Support functionalization as an approach for modifying activation entropies of catalytic reactions on atomically dispersed metal sites24Engineering Single Atom Catalysts to Tune Properties for Electrochemical Reduction and Evolution Reactions83Photoinduction of palladium single atoms supported on defect-containing γ-AlOOH nanoleaf for efficient trans-stilbene epoxidation9Computational Appraisal of Silver Nanocluster Evolution on Epitaxial Graphene: Implications for CO Sensing12Electronic interaction between transition metal single-atoms and anatase TiO 2 boosts CO 2 photoreduction with H 2 O189Elucidating the Role of Single-Atom Pd for Electrocatalytic Hydrodechlorination85Atomically Dispersed s‐Block Magnesium Sites for Electroreduction of CO2 to CO202Atomically Dispersed s‐Block Magnesium Sites for Electroreduction of CO2 to CO33Tailoring Competitive Adsorption Sites by Oxygen‐Vacancy on Cobalt Oxides to Enhance the Electrooxidation of Biomass533Sabatier principle of metal-support interaction for design of ultrastable metal nanocatalysts820Adsorption and Oxidation of CO on Ceria Nanoparticles Exposing Single-Atom Pd and Ag: A DFT Modelling6Insights into N-Coordinated Bimetallic Site Synergy during NO Selective Catalytic Reduction by CO31Single-Atom Catalysis: Far beyond the Matter of Metal Dispersion64Synchrotron-radiation spectroscopic identification towards diverse local environments of single-atom catalysts34Single-atom-based catalysts for photoelectrocatalysis: challenges and opportunities50Multi-metallic catalysts for the electroreduction of carbon dioxide: Recent advances and perspectives67Dual‐Metal Atom Electrocatalysts: Theory, Synthesis, Characterization, and Applications176Mechanism of spin ordering in Fe3O4 nanoparticles by surface coating with organic acids10Unraveling the Function of Metal–Amorphous Support Interactions in Single‐Atom Electrocatalytic Hydrogen Evolution151Unraveling the Function of Metal–Amorphous Support Interactions in Single‐Atom Electrocatalytic Hydrogen Evolution37CO Adsorbate Promotes Polaron Photoactivity on the Reduced Rutile TiO2(110) Surface39Adsorption of Heavy Metal Ions by Sodium Chelating Pan Fabrics1Exploring the materials space in the smallest particle size range: from heterogeneous catalysis to electrocatalysis and photocatalysis36Interfacing single-atom catalysis with continuous-flow organic electrosynthesis123Intrinsic Activity and Selectivity Enhancement of Single-Atom Rh in Syngas-to-C2 Oxygenates by Engineering the Local Coordination Atom9Migration of zeolite-encapsulated Pt and Au under reducing environments7Tuning reactivity in trimetallic dual-atom alloys: molecular-like electronic states and ensemble effects30Valence states of single Au atoms dictate the catalytic activity of Au 1 /CeO 2 (100)0In-situ Formed Surface Complexes Promoting NIR-Light-Driven Carbonylation of Diamine with CO on Ultrathin Co2CO3(OH)2 Nanosheets13Highly Dispersed Platinum Chlorine Atoms Anchored on Gold Quantum Dots for a Highly Efficient Electrocatalyst137Electrochemical Strategy for the Simultaneous Production of Cyclohexanone and Benzoquinone by the Reaction of Phenol and Water139Stabilization of Cu2O through Site-Selective Formation of a Co1Cu Hybrid Single-Atom Catalyst19Regulating the Tip Effect on Single‐Atom and Cluster Catalysts: Forming Reversible Oxygen Species with High Efficiency in Chlorine Evolution Reaction45Regulating the Tip Effect on Single‐Atom and Cluster Catalysts: Forming Reversible Oxygen Species with High Efficiency in Chlorine Evolution Reaction148The Simple Synthesis of High Metal Loading Single-Atom Catalysts via Chelate Fixation1Azide-Alkyne Click Chemistry over a Heterogeneous Copper-Based Single-Atom Catalyst145Introduction to Supported Metal Single Atom Catalysis2Supported Metal Single‐Atom Thermocatalysts for the Activation of Small Molecules3The Simple Synthesis of High Metal Loading Single-Atom Catalysts via Chelate Fixation0Importance of Species Heterogeneity in Supported Metal Catalysts145Nickel-modified polymeric carbon nitride for improving TiO2-based photoanode: photoelectrocatalytical evaluation and mechanistical insights15Catalytic Activity Enhancement on Alcohol Dehydrogenation via Directing Reaction Pathways from Single- to Double-Atom Catalysis180The effect of coordination environment on the activity and selectivity of single-atom catalysts266Unraveling the Synergistic Effect of Heteroatomic Substitution and Vacancy Engineering in CoFe2O4 for Superior Electrocatalysis Performance157CO oxidation by Pt 2 /Fe 3 O 4 : Metastable dimer and support configurations facilitate lattice oxygen extraction433D‐Printed Structured Reactor with Integrated Single‐Atom Catalyst Film for Hydrogenation30Modulating the d-band centers by coordination environment regulation of single-atom Ni on porous carbon fibers for overall water splitting152Modulation of Mo–Fe–C Sites Over Mesoscale Diffusion‐Enhanced Hollow Sub‐Micro Reactors Toward Boosted Electrochemical Water Oxidation90Atomically Dispersed Platinum in Surface and Subsurface Sites on MgO Have Contrasting Catalytic Properties for CO Oxidation20Site‐Specific Electron‐Driving Observations of CO 2 ‐to‐CH 4 Photoreduction on Co‐Doped CeO 2 /Crystalline Carbon Nitride S‐Scheme Heterojunctions183Exploring Stability of Transition-Metal Single Atoms on Cu2O Surfaces14Adatom Bonding Sites in a Nickel‐Fe3O4(001) Single‐Atom Model Catalyst and O2 Reactivity Unveiled by Surface Action Spectroscopy with Infrared Free‐Electron Laser Light15Adatom Bonding Sites in a Nickel‐Fe3O4(001) Single‐Atom Model Catalyst and O2 Reactivity Unveiled by Surface Action Spectroscopy with Infrared Free‐Electron Laser Light2Synergistic effect of Cu+ single atoms and Cu nanoparticles supported on alumina boosting water-gas shift reaction72First-Principles Study of Oxygen-Induced Disintegration and Ripening of Late Transition Metal Nanoparticles on Rutile-TiO2(110)7Selectively anchoring single atoms on specific sites of supports for improved oxygen evolution201The Key Role of Competition between Orbital and Electrostatic Interactions in the Adsorption on Transition Metal Single‐Atom Catalysts Anchored by N‐doped Graphene22Highly efficient CeO2-supported noble-metal catalysts: From single atoms to nanoclusters173Using Coordination Chemistry Concepts to Unravel Electronic Properties of SACs in Bidimensional Materials11Boosting the efficiency of low-loaded Au on spongy Fe2O3 via interfacial ferric hydroxide for low-temperature CO oxidation7Kinetic diffusion–controlled synthesis of twinned intermetallic nanocrystals for CO-resistant catalysis59Rare‐Earth Single‐Atom Catalysts: A New Frontier in Photo/Electrocatalysis149Elucidating CO Oxidation Pathways on Rh Atoms and Clusters on the “29” Cu2O/Cu(111) Surface7Linking electronic structure to adsorption energies: metal surfaces and single-atom catalysts9Suppressing Electron Back‐Donation for a Highly CO‐tolerant Fuel Cell Anode Catalyst via Cobalt Modulation87Suppressing Electron Back‐Donation for a Highly CO‐tolerant Fuel Cell Anode Catalyst via Cobalt Modulation11Graphdiyne supported single-atom cobalt catalyst for oxygen reduction reaction: The role of the co-adsorbates6Oxidative dehydrogenation of cyclohexene on atomically precise subnanometer Cu 4− n Pd n (0 ≤ n ≤ 4) tetramer clusters: the effect of cluster composition and support on performance15Catalytic applications of single-atom metal-anchored hydroxides: Recent advances and perspective25Probing precise interatomic potentials by nonadiabatic nonlinear phonons4Coupling Metal and Support Redox Terms in Single-Atom Catalysts14Data-driven models for ground and excited states for Single Atoms on Ceria16Preparation and Characterization of Model Homotopic Catalysts: Rh Adatoms, Nanoparticles, and Mixed Oxide Surfaces on Fe3O4(001)14Sulfur-Coordinated Transition Metal Atom in Graphene for Electrocatalytic Nitrogen Reduction with an Electronic Descriptor22Suppressing catalyst deactivation on Pd/CeO2 for selective oxidation of glucose into gluconic acid25Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks18Modeling Hydrogen and Oxygen Evolution Reactions on Single Atom Catalysts with Density Functional Theory: Role of the Functional80Applications of Single Atom Catalysts for Environmental Management15Single-Atom Catalysis: Insights from Model Systems135Investigation on the Reaction Mechanism of Methane Oxidation over MgAl2O4‐Supported Single‐Atom Catalyst Prepared at High Temperature7Theoretical Study of Oxygen Reduction Reaction Mechanism in Metal-Free Carbon Materials: Defects, Structural Flexibility, and Chemical Reaction45Regulating f orbital of Tb electronic reservoir to activate stepwise and dual‐directional sulfur conversion reaction37Structures, Scaling Relations, and Selectivities of the Copper-Based Binary Catalysts for CO2 Reduction Reactions8A Tale of Two Sites: Neighboring Atomically Dispersed Pt Sites Cooperatively Remove Trace H2 in CO‐Rich Stream11Exploration of CO movement characteristics on rutile TiO2(110) surface1Single-Site Fe-N-C Atom Based Carbon Nanotubes for Mutually Promoted and Synergistic Oncotherapy27Tailoring the Dispersion of Metals on ZnO with Preadsorbed Water7Local coordination atom and metal types of single-atom catalysts to regulate catalytic performance of C2H2 selective hydrogenation20Adsorption of heavy metal ions by sodium chelating PAN fabrics2Pinpointing the axial ligand effect on platinum single-atom-catalyst towards efficient alkaline hydrogen evolution reaction289Analysis of Temperature-Programmed Desorption via Equilibrium Thermodynamics45Designing Reactive Bridging O2– at the Atomic Cu–O–Fe Site for Selective NH3 Oxidation34The SURFCAT Summer School 2022: The Science of Sustainable Fuels and Chemicals7Engineering the Electronic Structure of Single‐Atom Iron Sites with Boosted Oxygen Bifunctional Activity for Zinc–Air Batteries245Oxide Surfaces1Periodic Arrays of Metal Nanoclusters on Ultrathin Fe-Oxide Films Modulated by Metal-Oxide Interactions13Insights into the mechanistic CO2 conversion to methanol on single Ru atom anchored on MoS2 monolayer22Cu-doped fullerene: An efficient single-atom catalyst for CO oxidation under mild conditions5Single-atom solutions promote carbon dioxide capture45Adsorption of Metals on Si9c15 Monolayer for Optoelectronics Applications0Electron transfer bridge inducing polarization of nitrogen molecules for enhanced photocatalytic nitrogen fixation33Facet-dependent electrocatalytic oxidation activity of Co 3 O 4 nanocrystals for 5-hydroxymethylfurfural23Understanding the complexity in bridging thermal and electrocatalytic methanation of CO 2105Heterogeneous selective oxidation over supported metal catalysts: From nanoparticles to single atoms98Revealing the intrinsic electronic-level principle driving metal-support interaction trends of single-atom Ru with oxides through cooperative orbital coupling0Tracking and Understanding Dynamics of Atoms and Clusters of Late Transition Metals with In-Situ DRIFT and XAS Spectroscopy Assisted by DFT45Graphdiyne‐Based Single‐Atom Catalysts with Different Coordination Environments98Graphdiyne‐Based Single‐Atom Catalysts with Different Coordination Environments7Challenges and Opportunities in Engineering the Electronic Structure of Single-Atom Catalysts291Approaching Molecular Definition on Oxide-Supported Single-Atom Catalysts49Interlayer Charge Transfer Regulates Single-Atom Catalytic Activity on Electride/Graphene 2D Heterojunctions159Single-atom catalysts for hydroformylation of olefins52Toward Rational Design of Ordered Heterostructures for Energy and Environmental Sustainability: A Review15Ni enhanced reactivity of Fe/TiO2 for selective catalytic reduction of NO with CO and the mechanism investigation23Improving the Oxygen Evolution Reaction on Fe 3 O 4 (001) with Single-Atom Catalysts67Single-Atom Iridium-Based Catalysts: Synthesis Strategies and Electro(Photo)-Catalytic Applications for Renewable Energy Conversion and Storage68Active Site Entropy of Atomically Dispersed Rh/Al 2 O 3 Catalysts Dictates Activity for Ethylene Hydroformylation29Advanced semiconductor catalyst designs for the photocatalytic reduction of CO230Chemistry of the Interaction and Retention of TcVII and TcIV Species at the Fe3O4(001) Surface3Limits of Detection for EXAFS Characterization of Heterogeneous Single-Atom Catalysts182Metal oxides confine single atoms toward efficient thermal catalysis40Quantum-Chemical Modeling of Ag/CeO2 Nanoscale Catalysts1Quantum-Chemical Modeling of Ag/CeO2 Nanoscale Catalysts0Nickel-Based Anode Catalysts for Efficient and Affordable Anion-Exchange Membrane Fuel Cells86Deciphering the issue of single-atom catalyst stability41State-of-the-art single-atom catalysts in electrocatalysis: From fundamentals to applications103Coordinatively unsaturated atomically dispersed Pt+2-N4 sites on hexagonal nanosheet structure of g-C3N4 for high-performance photocatalytic H2 production53Feasibility of Mo atom anchoring in h-BP monolayer for electric reduction of NO molecule2Asymmetric dinitrogen-coordinated nickel single-atomic sites for efficient CO2 electroreduction208A Review on Background and Applications of Machine Learning in Materials Research55Effect of Surface Temperature on the Distribution and Reactivity of Rh Active Sites for CO Oxidation1Boosting the Electrochemical 5‐Hydroxymethylfurfural Oxidation by Balancing the Competitive Adsorption of Organic and OH − over Controllable Reconstructed Ni 3 S 2 /NiO x184

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  1. The frequency of familial Mediterranean fever in an emergency unit.

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  5. Engineering Ag–N x Single-Atom Sites on Porous Concave N-Doped Carbon for Boosting CO 2 Electroreduction

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  6. Manipulation of CO adsorption over Me1/CeO2 by heterocation doping: Key roles of single-atom adsorption energy

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  14. Construction of a Single‐Atom Nanozyme for Enhanced Chemodynamic Therapy and Chemotherapy

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  32. Synchrotron-radiation spectroscopic identification towards diverse local environments of single-atom catalysts

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  38. Unraveling the Function of Metal–Amorphous Support Interactions in Single‐Atom Electrocatalytic Hydrogen Evolution

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  39. CO Adsorbate Promotes Polaron Photoactivity on the Reduced Rutile TiO2(110) Surface

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  43. Intrinsic Activity and Selectivity Enhancement of Single-Atom Rh in Syngas-to-C2 Oxygenates by Engineering the Local Coordination Atom

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  45. Tuning reactivity in trimetallic dual-atom alloys: molecular-like electronic states and ensemble effects

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  46. Valence states of single Au atoms dictate the catalytic activity of Au 1 /CeO 2 (100)

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  47. In-situ Formed Surface Complexes Promoting NIR-Light-Driven Carbonylation of Diamine with CO on Ultrathin Co2CO3(OH)2 Nanosheets

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